1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid

C30H24ClNO6S — CID 11284412

IUPAC1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)CN(C1(C(=O)O)CC1c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H24ClNO6S/c31-23-14-10-20(11-15-23)21-12-16-24(17-13-21)39(37,38)32(19-28(33)34)30(29(35)36)18-27(30)26-9-5-4-8-25(26)22-6-2-1-3-7-22/h1-17,27H,18-19H2,(H,33,34)(H,35,36)
InChIKeyJCTLZUJIUXHGKI-UHFFFAOYSA-N
MW562.04 g/mol
LogP5.76
Rot. Bonds9

About 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid

1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 11284412) has the molecular formula C30H24ClNO6S and a molecular weight of 562.04 g/mol. Its IUPAC name is 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid
PubChem CID11284412
Molecular FormulaC30H24ClNO6S
Molecular Weight562.04 g/mol
Exact Mass561.10
IUPAC Name1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)CN(C1(C(=O)O)CC1c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H24ClNO6S/c31-23-14-10-20(11-15-23)21-12-16-24(17-13-21)39(37,38)32(19-28(33)34)30(29(35)36)18-27(30)26-9-5-4-8-25(26)22-6-2-1-3-7-22/h1-17,27H,18-19H2,(H,33,34)(H,35,36)
InChIKeyJCTLZUJIUXHGKI-UHFFFAOYSA-N
XLogP5.76
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.04
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 25263191
CID 25263191
CID 25263200
CID 25263200
CID 25263201
CID 25263201
CID 25263202
CID 25263202
CID 25263203
CID 25263203
CID 11201179
CID 11201179
CID 46882594
CID 46882594
CID 25263183
CID 25263183
CID 25263184
CID 25263184
CID 25263189
CID 25263189
CID 44323170
CID 44323170
CID 25263185
CID 25263185

Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid (CID 11284412) is 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid is O=C(O)CN(C1(C(=O)O)CC1c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is JCTLZUJIUXHGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO6S/c31-23-14-10-20(11-15-23)21-12-16-24(17-13-21)39(37,38)32(19-28(33)34)30(29(35)36)18-27(30)26-9-5-4-8-25(26)22-6-2-1-3-7-22/h1-17,27H,18-19H2,(H,33,34)(H,35,36).
What are the key properties of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid?
1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 562.04 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11284412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).